BrownianIntegrator¶

class
OpenMM::
BrownianIntegrator
¶ This is an
Integrator
which simulates aSystem
using Brownian dynamics.Methods
BrownianIntegrator
Create a BrownianIntegrator
.getTemperature
Get the temperature of the heat bath (in Kelvin). setTemperature
Set the temperature of the heat bath (in Kelvin). getFriction
Get the friction coefficient which determines how strongly the system is coupled to the heat bath (in inverse ps). setFriction
Set the friction coefficient which determines how strongly the system is coupled to the heat bath (in inverse ps). getRandomNumberSeed
Get the random number seed. setRandomNumberSeed
Set the random number seed. step
Advance a simulation through time by taking a series of time steps. 
BrownianIntegrator
(double temperature, double frictionCoeff, double stepSize)¶ Create a
BrownianIntegrator()
.Parameters:  temperature – the temperature of the heat bath (in Kelvin)
 frictionCoeff – the friction coefficient which couples the system to the heat bath, measured in 1/ps
 stepSize – the step size with which to integrate the system (in picoseconds)

double
getTemperature
() const¶ Get the temperature of the heat bath (in Kelvin).
Returns: the temperature of the heat bath (in Kelvin).

void
setTemperature
(double temp)¶ Set the temperature of the heat bath (in Kelvin).
Parameters:  temp – the temperature of the heat bath, measured in Kelvin.

double
getFriction
() const¶ Get the friction coefficient which determines how strongly the system is coupled to the heat bath (in inverse ps).
Returns: the friction coefficient, measured in 1/ps

void
setFriction
(double coeff)¶ Set the friction coefficient which determines how strongly the system is coupled to the heat bath (in inverse ps).
Parameters:  coeff – the friction coefficient, measured in 1/ps

int
getRandomNumberSeed
() const¶ Get the random number seed. See
setRandomNumberSeed()
for details.

void
setRandomNumberSeed
(int seed)¶ Set the random number seed. The precise meaning of this parameter is undefined, and is left up to each
Platform
to interpret in an appropriate way. It is guaranteed that if two simulations are run with different random number seeds, the sequence of random forces will be different. On the other hand, no guarantees are made about the behavior of simulations that use the same seed. In particular, Platforms are permitted to use nondeterministic algorithms which produce different results on successive runs, even if those runs were initialized identically.If seed is set to 0 (which is the default value assigned), a unique seed is chosen when a
Context
is created from thisForce
. This is done to ensure that eachContext
receives unique random seeds without you needing to set them explicitly.

void
step
(int steps)¶ Advance a simulation through time by taking a series of time steps.
Parameters:  steps – the number of time steps to take
